naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

C37H40FN5O7 — CID 16747753

About naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate

naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 16747753) has the molecular formula C37H40FN5O7 and a molecular weight of 685.75 g/mol. Its IUPAC name is naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 16747753
• Molecular Formula: C37H40FN5O7
• Molecular Weight: 685.75 g/mol
• Exact Mass: 685.29
• IUPAC Name: naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
• SMILES: Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)OCc2cccc3ccccc23)CCC(N)=O)C(C)C)no1
• InChI: InChI=1S/C37H40FN5O7/c1-22(2)34(42-36(47)31-19-23(3)50-43-31)37(48)41-30(20-24-11-13-27(38)14-12-24)35(46)40-28(15-17-32(39)44)16-18-33(45)49-21-26-9-6-8-25-7-4-5-10-29(25)26/h4-14,16,18-19,22,28,30,34H,15,17,20-21H2,1-3H3,(H2,39,44)(H,40,46)(H,41,48)(H,42,47)/b18-16+/t28-,30-,34-/m0/s1
• InChIKey: CYFLWROVFVHKOB-MIYJBMNKSA-N
• XLogP: 3.81
• TPSA: 182.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 16747753) is naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is Cc1cc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](/C=C/C(=O)OCc2cccc3ccccc23)CCC(N)=O)C(C)C)no1.

What is the InChIKey of naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

The InChIKey is CYFLWROVFVHKOB-MIYJBMNKSA-N. The full InChI is InChI=1S/C37H40FN5O7/c1-22(2)34(42-36(47)31-19-23(3)50-43-31)37(48)41-30(20-24-11-13-27(38)14-12-24)35(46)40-28(15-17-32(39)44)16-18-33(45)49-21-26-9-6-8-25-7-4-5-10-29(25)26/h4-14,16,18-19,22,28,30,34H,15,17,20-21H2,1-3H3,(H2,39,44)(H,40,46)(H,41,48)(H,42,47)/b18-16+/t28-,30-,34-/m0/s1.

What are the key properties of naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate?

naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 685.75 g/mol, XLogP of 3.81, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for naphthalen-1-ylmethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 16747753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).